benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol

C20H30O10 — CID 67386946

IUPACbenzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
SMILESO=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCCCCCO
InChIInChI=1S/C8H6O4.C6H10O4.C6H14O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2
InChIKeyUHKYFRWZRRSQHO-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.33
Rot. Bonds12

About benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol

benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol (PubChem CID 67386946) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
PubChem CID67386946
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Namebenzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
SMILESO=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCCCCCO
InChIInChI=1S/C8H6O4.C6H10O4.C6H14O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2
InChIKeyUHKYFRWZRRSQHO-UHFFFAOYSA-N
XLogP2.33
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
CID 175322023
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
CID 159629695
CID 159629695
benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
CID 170852140
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
31-hydroxyhentriacontanoic acid
CID 71339995
38-hydroxyoctatriacontanoic acid
CID 18981443
10-hydroxydecanoic acid
CID 138734563
hexane-1,6-diol;tetradecanedioic acid
CID 158984327

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol?
The IUPAC name of benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol (CID 67386946) is benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol?
The canonical SMILES for benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol is O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCCCCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol?
The InChIKey is UHKYFRWZRRSQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H10O4.C6H14O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2.
What are the key properties of benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol?
benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol has a molecular weight of 430.45 g/mol, XLogP of 2.33, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol is sourced from PubChem (CID 67386946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).